(1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one

C21H36O2Si — CID 10915038

IUPAC(1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESC[C@H]1C(=O)C=C2[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]3[C@H]([C@@H]21)C3(C)C
InChIInChI=1S/C21H36O2Si/c1-13-17(22)11-15-14(12-23-24(7,8)20(2,3)4)9-10-16-19(18(13)15)21(16,5)6/h11,13-14,16,18-19H,9-10,12H2,1-8H3/t13-,14+,16+,18+,19+/m0/s1
InChIKeyCPPHFKGYZHJRRC-MYVKVBAQSA-N
MW348.60 g/mol
LogP5.45
Rot. Bonds3

About (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one

(1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (PubChem CID 10915038) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
PubChem CID10915038
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESC[C@H]1C(=O)C=C2[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]3[C@H]([C@@H]21)C3(C)C
InChIInChI=1S/C21H36O2Si/c1-13-17(22)11-15-14(12-23-24(7,8)20(2,3)4)9-10-16-19(18(13)15)21(16,5)6/h11,13-14,16,18-19H,9-10,12H2,1-8H3/t13-,14+,16+,18+,19+/m0/s1
InChIKeyCPPHFKGYZHJRRC-MYVKVBAQSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The IUPAC name of (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (CID 10915038) is (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.
What is the SMILES notation for (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The canonical SMILES for (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is C[C@H]1C(=O)C=C2[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]3[C@H]([C@@H]21)C3(C)C.
What is the InChIKey of (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The InChIKey is CPPHFKGYZHJRRC-MYVKVBAQSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-13-17(22)11-15-14(12-23-24(7,8)20(2,3)4)9-10-16-19(18(13)15)21(16,5)6/h11,13-14,16,18-19H,9-10,12H2,1-8H3/t13-,14+,16+,18+,19+/m0/s1.
What are the key properties of (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
(1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one has a molecular weight of 348.60 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is sourced from PubChem (CID 10915038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).